Title 



Relation between the SlaterKohnSham orbitals generated by the onebody potential V(r) of DFT and the Lowdin natural orbitals for inhomogeneous electron liquids
 
Author 



 
Abstract 



The Lowdin natural orbitals (NO) are defined as those orbitals which bring the firstorder density matrix of a correlated electron assembly into diagonal form. Another oneparticle density matrix with the same diagonal elements is the singleparticle idempotent Dirac density matrix generated by the onebody potential of density functional theory. Here, we compare the off diagonal form of gamma expanded in terms of the SlaterKohnSham (SKS) orbitals generated by V(r) with the NO expansion of Lowdin for general inhomogeneous electron liquids. In particular, the equation of motion of the correlated gamma is corrected from that of gamma(s), both now containing the onebody potential V(r). To illustrate the theory presented here, we first construct an approximate, albeit accurate, correlated 1DM for the ground state of the He atom and display connections between the resulting NOs and the SKS orbitals. The second example we discuss, but now quite briefly, is that of the inhomogeneous electron liquid in crystalline Si, where the NO expansion is available from the literature.   
Language 



English
 
Source (journal) 



Physics and chemistry of liquids.  London  
Publication 



London : 2012
 
ISSN 



00319104
 
Volume/pages 



50:1(2012), p. 121127
 
ISI 



000302318900011
 
Full text (Publisher's DOI) 


  
